相关论文: The elphbolt ab initio solver for the coupled elec…

We present BTE-Barna (Boltzmann Transport Equation - Beyond the Rta for NAnosystems), a software package that extends the Monte Carlo (MC) module of the almaBTE solver of the Peierls-Boltzmann transport equation for phonons (PBTE) to work…

We study transport equations for quantum many-particle systems in terms of correlations by applying the general formalism developed in an earlier paper to exactly soluble electron-phonon models. The one-dimensional models considered are the…

Electron dynamics in external electric fields governs the behavior of solid-state electronic devices. First-principles calculations enable precise predictions of charge transport in low electric fields. However, studies of high-field…

The theory of Raman scattering by the electron--phonon coupled system in metals and heavily doped semiconductors is developed taking into account the Coulomb screening and the electron--phonon deformation interaction. The Boltzmann equation…

A thorough understanding of the microscopic picture of heat conduction in solids is critical to a broad range of applications, from thermal management of microelectronics to more efficient thermoelectric materials. The transport properties…

Polarons, which arise from the self-trapping interaction between electrons and lattice distortions in a solid, have been known and extensively investigated for nearly a century. Nevertheless, the study of polarons continues to be an active…

First-principles calculations of thermal transport in homogeneous materials have reached remarkable predicting power. Modeling deterministically phonon transport in nanostructures, however, poses novel challenges; notably, it entails…

Electronic transport in a model molecular device coupled to local phonon modes is theoretically analyzed. The method allows for obtaining an accurate approximation of the system's quantum state irrespective of the electron and phonon energy…

In this work, the effect of electron-phonon (e-ph) coupling on both electron and phonon transport of metals is investigated via first principles calculations. A Monte-Carlo (MC) approach for solving the coupled electron-phonon Boltzmann…

We study the role of electron-electron interactions for spin polarized transport using the Boltzmann equation and derive a set of coupled transport equations. For spin polarized transport the electron-electron interactions are important,…

The EPW (Electron-Phonon coupling using Wannier functions) software is a Fortran90 code that uses density-functional perturbation theory and maximally localized Wannier functions for computing electron-phonon couplings and related…

Significant progress on parameter-free calculations of carrier mobilities in real materials has been made during the past decade; however, the role of various approximations remains unclear and a unified methodology is lacking. Here, we…

We present a fully ab initio based scheme to compute transport properties, i.e. the electrical conductivity {\sigma} and thermopower S, in the presence of electron-phonon interaction. Therefore, we explicitly investigate the k-dependent…

An original approach is suggested to analysis of full quantum Liouville equation for single electron (quantum particle) interacting with ideal phonon gas (harmonic boson thermostat). It is shown that under the thermodynamic limit this…

In this work, a new theoretical approach to study the non-equilibrium transport properties of nanoscale systems coupled to metallic electrodes with strong electron-phonon interactions is presented. The proposed approach consists in a…

In this paper the Boltzmann equation describing the carrier transport in a semiconductor is considered. A modified Chapman-Enskog method is used, in order to find approximate solutions in the weakly non-homogeneous case. These solutions…

Perturbo is a software package for first-principles calculations of charge transport and ultrafast carrier dynamics in materials. The current version focuses on electron-phonon interactions and can compute phonon-limited transport…

The phonon thermal conductivity of semiconducting periodic solids can be obtained using the lattice dynamics calculations along with the Boltzmann transport equation and with input from density functional theory calculations. These…

We study thermoelectric transport through a coherent molecular conductor connected to two electron and two phonon baths using the nonequilibrium Green's function method. We focus on the mutual drag between electron and phonon transport as a…

We develop a computational framework, based on the Boltzmann transport equation, with the ability to compute the thermal transport in nanostructured materials of any geometry using as the only input the bulk thermal conductivity…